2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(4-hydroxyazepan-4-yl)methyl]-2-methylpropanamide

• ChemBase编号: 575731
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)(C)C)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H30N2O3/c1-19(2,25-17-8-7-15-5-3-6-16(15)13-17)18(23)22-14-20(24)9-4-11-21-12-10-20/h7-8,13,21,24H,3-6,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: WPWLXUVTIRAMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(4-hydroxyazepan-4-yl)methyl]-2-methylpropanamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(4-hydroxyazepan-4-yl)methyl]-2-methylpropanamide
• 别名: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(4-hydroxy-4-azepanyl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.937369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0926495
• LogD (pH = 7.4): -0.2436834
• Log P: 2.1142945
• 摩尔折射率: 98.396 cm^3
• 极化性: 38.526257 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5